ethyl 3-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)propanoate

• ChemBase ID: 195659
• Molecular Formular: C25H26O5
• Molecular Mass: 406.47094
• Monoisotopic Mass: 406.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C25H26O5/c1-4-28-23(26)15-13-21-17(2)20-12-14-22(18(3)24(20)30-25(21)27)29-16-8-11-19-9-6-5-7-10-19/h5-12,14H,4,13,15-16H2,1-3H3/b11-8+
• InChIKey: XCIXDJZYGZDOMS-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-3-yl)propanoate

Database IDs

• PubChem SID: 164251569
• PubChem CID: 1799089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2400413
• LogD (pH = 7.4): 5.2400413
• Log P: 5.2400413
• Molar Refractivity: 117.0084 cm^3
• Polarizability: 44.90344 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds